(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C13H24O6 — CID 54001420

IUPAC(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCC[C@]1(O)[C@@H]([C@H](O)CO)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O6/c1-4-5-6-13(16)9(8(15)7-14)17-11-10(13)18-12(2,3)19-11/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10+,11?,13+/m1/s1
InChIKeyKLWUYBKSMBMHBQ-TXEXGWLRSA-N
MW276.33 g/mol
LogP0.14
Rot. Bonds5

About (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 54001420) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID54001420
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCC[C@]1(O)[C@@H]([C@H](O)CO)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H24O6/c1-4-5-6-13(16)9(8(15)7-14)17-11-10(13)18-12(2,3)19-11/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10+,11?,13+/m1/s1
InChIKeyKLWUYBKSMBMHBQ-TXEXGWLRSA-N
XLogP0.14
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 54001420) is (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CCCC[C@]1(O)[C@@H]([C@H](O)CO)OC2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is KLWUYBKSMBMHBQ-TXEXGWLRSA-N. The full InChI is InChI=1S/C13H24O6/c1-4-5-6-13(16)9(8(15)7-14)17-11-10(13)18-12(2,3)19-11/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10+,11?,13+/m1/s1.
What are the key properties of (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 276.33 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 54001420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).